CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2701 (774)

Formula C₁₅H₁₅N₃O

MW 253.3

InChIKey UKNFHVAQMUDAFF-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.44

logP 2.0459

PSA 46.92

MR 77.2907

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.52058

PM7_Total_Energy_ev -2897.70104

PM7_Electronic_Energy_ev -20368.47785

PM7_Dipole_Debye 8.02828

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.243

PM7_LUMO_Energy_ev -0.054

PM7_COSMO_Area_square_ang 271.23

PM7_COSMO_Volue_cubic_ang 314

PM7_Electron_Affinity_ev 0.054

PM7_Ionization_Energy_ev 9.243

PM7_Energy_Gap_ev 9.189

PM7_Global_Hardness_ev 4.5945

PM7_Global_Softness_ev 0.2176515398846447

PM7_Chemical_Potential_ev -4.6485

PM7_Electronigativity_ev 4.6485

PM7_Back_Donation_Energy_ev -1.148625

PM7_Electrophilicity_ev 2.351567335945152

OPENEYE_Name (3~{E},4~{R})-3-benzylidene-4-(1-methylimidazol-4-yl)pyrrolidin-2-one

SMILES c1ccc(cc1)C=C2C(=O)NCC2c3cn(cn3)C

Canonical_SMILES Cn1cnc(c1)[C@H]1CNC(=O)/C/1=C/c1ccccc1

InChI 1/C15H15N3O/c1-18-9-14(17-10-18)13-8-16-15(19)12(13)7-11-5-3-2-4-6-11/h2-7,9-10,13H,8H2,1H3,(H,16,19)/f/h16H

InChI_3D 1S/C15H15N3O/c1-18-9-14(17-10-18)13-8-16-15(19)12(13)7-11-5-3-2-4-6-11/h2-7,9-10,13H,8H2,1H3,(H,16,19)/b12-7+/t13-/m0/s1

AuxInfo 1/1/N:15,1,2,3,4,5,12,13,6,7,8,10,14,9,11,18,16,17,19/E:(3,4)(5,6)/F:m/E:m/rA:34cCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;;s10;s8w10;;s9s10s13;;d7s9;s6s7s15;s11s13;d11;s1;s2;s3;s4;s5;s6;s7;s12;s13;s13;s14;s15;s15;s15;s18;/rC:-3.6043,.7535,0;-2.6258,.5468,0;-4.2768,.0133,0;-2.3167,-.4097,0;-3.9677,-.9432,0;;1.6196,0,0;-2.9861,-1.1595,0;.3065,-.9519,0;-1.4702,-3.0343,0;-1.0638,-3.9479,0;-2.448,-2.8248,0;.1431,-2.8676,0;-.724,-2.3663,0;.8057,1.5907,0;1.3079,-.9519,0;.8072,.5907,0;-.0682,-3.8497,0;-1.5667,-4.8122,0;-3.758,1.2293,0;-2.2912,.9183,0;-4.7655,.1188,0;-1.8275,-.513,0;-4.304,-1.3132,0;-.4756,.1543,0;2.0953,.1539,0;-2.7832,-3.1958,0;.6184,-3.023,0;.347,-2.411,0;-1.0949,-2.031,0;.3057,1.5899,0;1.3057,1.5915,0;.8049,2.0907,0;.2647,-4.2227,0;

Duplicates ChEBI2701

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2701.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2701.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2701.sdf

Formula	C₁₅H₁₅N₃O
MW	253.3
InChIKey	UKNFHVAQMUDAFF-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.44
logP	2.0459
PSA	46.92
MR	77.2907
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.52058
PM7_Total_Energy_ev	-2897.70104
PM7_Electronic_Energy_ev	-20368.47785
PM7_Dipole_Debye	8.02828
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.243
PM7_LUMO_Energy_ev	-0.054
PM7_COSMO_Area_square_ang	271.23
PM7_COSMO_Volue_cubic_ang	314
PM7_Electron_Affinity_ev	0.054
PM7_Ionization_Energy_ev	9.243
PM7_Energy_Gap_ev	9.189
PM7_Global_Hardness_ev	4.5945
PM7_Global_Softness_ev	0.2176515398846447
PM7_Chemical_Potential_ev	-4.6485
PM7_Electronigativity_ev	4.6485
PM7_Back_Donation_Energy_ev	-1.148625
PM7_Electrophilicity_ev	2.351567335945152
OPENEYE_Name	(3~{E},4~{R})-3-benzylidene-4-(1-methylimidazol-4-yl)pyrrolidin-2-one
SMILES	c1ccc(cc1)C=C2C(=O)NCC2c3cn(cn3)C
Canonical_SMILES	Cn1cnc(c1)[C@H]1CNC(=O)/C/1=C/c1ccccc1
InChI	1/C15H15N3O/c1-18-9-14(17-10-18)13-8-16-15(19)12(13)7-11-5-3-2-4-6-11/h2-7,9-10,13H,8H2,1H3,(H,16,19)/f/h16H
InChI_3D	1S/C15H15N3O/c1-18-9-14(17-10-18)13-8-16-15(19)12(13)7-11-5-3-2-4-6-11/h2-7,9-10,13H,8H2,1H3,(H,16,19)/b12-7+/t13-/m0/s1
AuxInfo	1/1/N:15,1,2,3,4,5,12,13,6,7,8,10,14,9,11,18,16,17,19/E:(3,4)(5,6)/F:m/E:m/rA:34cCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;;s10;s8w10;;s9s10s13;;d7s9;s6s7s15;s11s13;d11;s1;s2;s3;s4;s5;s6;s7;s12;s13;s13;s14;s15;s15;s15;s18;/rC:-3.6043,.7535,0;-2.6258,.5468,0;-4.2768,.0133,0;-2.3167,-.4097,0;-3.9677,-.9432,0;;1.6196,0,0;-2.9861,-1.1595,0;.3065,-.9519,0;-1.4702,-3.0343,0;-1.0638,-3.9479,0;-2.448,-2.8248,0;.1431,-2.8676,0;-.724,-2.3663,0;.8057,1.5907,0;1.3079,-.9519,0;.8072,.5907,0;-.0682,-3.8497,0;-1.5667,-4.8122,0;-3.758,1.2293,0;-2.2912,.9183,0;-4.7655,.1188,0;-1.8275,-.513,0;-4.304,-1.3132,0;-.4756,.1543,0;2.0953,.1539,0;-2.7832,-3.1958,0;.6184,-3.023,0;.347,-2.411,0;-1.0949,-2.031,0;.3057,1.5899,0;1.3057,1.5915,0;.8049,2.0907,0;.2647,-4.2227,0;
Duplicates	ChEBI2701
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2701.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2701.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2701.sdf